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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	³Σ_g
2	1	yes	D*H	¹Σ

	hartrees
Energy at 0K	-152.146510
Energy at 298.15K
HF Energy	-152.146510
Nuclear repulsion energy	63.602009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2119	2119	0.00	68.38	0.52	0.68
2	Σ_g	940	940	0.00	99.43	0.30	0.46
3	Σ_u	1593	1593	323.22	0.00	0.00	0.00
4	Π_g	368	368	0.00	17.95	0.75	0.86
4	Π_g	368	368	0.00	17.95	0.75	0.86
5	Π_u	173	173	26.22	0.00	0.00	0.00
5	Π_u	173	173	26.22	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.643
C2	0.000	0.000	-0.643
C3	0.000	0.000	1.948
C4	0.000	0.000	-1.948

	C1	C2	C3	C4
C1		1.2863	1.3049	2.5912
C2	1.2863		2.5912	1.3049
C3	1.3049	2.5912		3.8961
C4	2.5912	1.3049	3.8961

All results from a given calculation for C₄ (Carbon tetramer)

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

State 1 (³Σ_g)

State 2 (¹Σ)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-152.118112
Energy at 298.15K
HF Energy	-152.118112
Nuclear repulsion energy	63.513963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2123	2123	0.00	97.54	0.33	0.50
2	Σ_g	937	937	0.00	87.77	0.23	0.38
3	Σ_u	1600	1600	391.54	0.00	0.00	0.00
4	Π_g	473	473	0.00	0.24	0.75	0.86
4	Π_g	282	282	0.00	18.57	0.75	0.86
5	Π_u	208	208	8.00	0.00	0.00	0.00
5	Π_u	145	145	38.81	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.645
C2	0.000	0.000	-0.645
C3	0.000	0.000	1.951
C4	0.000	0.000	-1.951

	C1	C2	C3	C4
C1		1.2897	1.3057	2.5954
C2	1.2897		2.5954	1.3057
C3	1.3057	2.5954		3.9012
C4	2.5954	1.3057	3.9012

Number	Element	Mulliken
1	C	0.765
2	C	0.765
3	C	-0.765
4	C	-0.765

<r²>	66.736
(<r²>)^1/2	8.169

Number	Element	Mulliken
1	C	0.740
2	C	0.740
3	C	-0.740
4	C	-0.740

<r²>	66.889
(<r²>)^1/2	8.179

All results from a given calculation for C4 (Carbon tetramer)

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

State 1 (3Σg)

State 2 (1Σ)

All results from a given calculation for C₄ (Carbon tetramer)

State 1 (³Σ_g)

State 2 (¹Σ)